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BDBM50163867 CHEMBL2443189::carbonic anhydrase (CA) inhibitors, benzenesulphonamide ligand, 9

SMILES: NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1

InChI Key: InChIKey=BWAZRCOFUQSGBG-UHFFFAOYSA-N

Data: 21 Kd  5 Koff  5 Kon

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50163867   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 1.80E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.40n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA7 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 6.40E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 1.20E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 7.10E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.210n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.0510n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 710n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 500n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.30E+3n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 330n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.180n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.310n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 520n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 430n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 1.40n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 260n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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PubMed
n/an/an/a 330n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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PubMed
n/an/an/a 1.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic ...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 3.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 3.90n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 3.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at p...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Equus caballus)
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 6.80n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.80n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation rate consta...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Macaca mulatta)
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 2.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to CA1 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic th...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 5.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163867
PNG
(CHEMBL2443189 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 3.40E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair